2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C25H32F2O6S2 — CID 87614907

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H18F2O5S.C12H15OS/c14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h8-10H,1-7H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1
InChIKeyFHOKJFOCWRMRIY-UHFFFAOYSA-M
MW530.66 g/mol
LogP4.17
Rot. Bonds7

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 87614907) has the molecular formula C25H32F2O6S2 and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID87614907
Molecular FormulaC25H32F2O6S2
Molecular Weight530.66 g/mol
Exact Mass530.16
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C13H18F2O5S.C12H15OS/c14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h8-10H,1-7H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1
InChIKeyFHOKJFOCWRMRIY-UHFFFAOYSA-M
XLogP4.17
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 87614907) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is FHOKJFOCWRMRIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F2O5S.C12H15OS/c14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h8-10H,1-7H2,(H,17,18,19);1-3,6-7H,4-5,8-10H2/q;+1/p-1.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 530.66 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 87614907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).